1-{1'-[(2-methoxy-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 634018
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1OC)C)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-4-20(27)26-10-7-18-21(24-15-23-18)22(26)8-11-25(12-9-22)14-17-6-5-16(2)13-19(17)28-3/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,23,24)
• InChIKey: CDBBEKSANHILAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-methoxy-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2-methoxy-4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(2-methoxy-4-methylbenzyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84777445
• LogD (pH = 7.4): 1.1331276
• Log P: 1.8714393
• 摩尔折射率: 110.8368 cm^3
• 极化性: 42.544758 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4